Publications de Andrés Mauricio Castillo Robles

Ask Erno: a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

Background: We present "Ask Erno", a self-learning system for the automatic analysis of NMR spectra, consisting of integrated chemical shift assignment and prediction tools. The output of the automatic assignment component initializes and improves a databa ...

Biomed Central Ltd2016

Fully automatic assignment of small molecules' NMR spectra without relying on chemical shift predictions

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

We present a method for the automatic assignment of small molecules' NMR spectra. The method includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are ...

Wiley-Blackwell2015

Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound metho ...

Amer Inst Physics2015

A new method for the comparison of H-1 NMR predictors based on tree-similarity of spectra

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. ...

Biomed Central Ltd2014

Fast and accurate algorithm for the simulation of NMR spectra of large spin systems

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems contai ...

Academic Press Inc - Elsevier Science2011